(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C28H27ClN2O4 — CID 108720199

About (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720199) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720199
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C28H27ClN2O4/c1-17(2)35-23-15-7-18(8-16-23)25-24(26(32)19-5-9-20(29)10-6-19)27(33)28(34)31(25)22-13-11-21(12-14-22)30(3)4/h5-17,25,32H,1-4H3/b26-24+
• InChIKey: KVFLFKUZDFGTAN-SHHOIMCASA-N
• XLogP: 5.82
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720199) is (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CC(C)Oc1ccc(C2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KVFLFKUZDFGTAN-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-17(2)35-23-15-7-18(8-16-23)25-24(26(32)19-5-9-20(29)10-6-19)27(33)28(34)31(25)22-13-11-21(12-14-22)30(3)4/h5-17,25,32H,1-4H3/b26-24+.

What are the key properties of (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 490.99 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).